[3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C25H19ClN4O4S MolecularWeight: 506.96076

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C25H19ClN4O4S/c1-16-12-23(29-25(27-16)35-15-17-6-3-2-4-7-17)28-19-8-5-9-20(14-19)34-24(31)18-10-11-21(26)22(13-18)30(32)33/h2-14H,15H2,1H3,(H,27,28,29)